methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate

C28H26N2O4 — CID 72631634

IUPACmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
SMILESCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C28H26N2O4/c1-17(23-15-29-25-14-8-7-13-22(23)25)26(27(31)33-2)30-28(32)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-15,17,24,26,29H,16H2,1-2H3,(H,30,32)
InChIKeyRNCYTMBLYCRDQC-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.35
Rot. Bonds6

About methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate (PubChem CID 72631634) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
PubChem CID72631634
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
SMILESCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C28H26N2O4/c1-17(23-15-29-25-14-8-7-13-22(23)25)26(27(31)33-2)30-28(32)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-15,17,24,26,29H,16H2,1-2H3,(H,30,32)
InChIKeyRNCYTMBLYCRDQC-UHFFFAOYSA-N
XLogP5.35
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026
methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate
CID 166499454
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate?
The IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate (CID 72631634) is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate is COC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate?
The InChIKey is RNCYTMBLYCRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17(23-15-29-25-14-8-7-13-22(23)25)26(27(31)33-2)30-28(32)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-15,17,24,26,29H,16H2,1-2H3,(H,30,32).
What are the key properties of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate?
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate has a molecular weight of 454.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 72631634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).